Authors

Campus Units

Document Type

Article

Publication Version

Published Version

Publication Date

1-2007

Journal or Book Title

Journal of Physical Chemistry A

Volume

111

Issue

4

First Page

691

Last Page

703

DOI

10.1021/jp0663006

Abstract

The structures of protonated pentazole cations (RN5H+), oxygen-containing anions such as N(NO2)2-, NO3-, and ClO4- and the corresponding ion pairs are investigated by ab initio quantum chemistry calculations. The stability of the pentazole cation is explored by examining the decomposition pathways of several monosubstituted cations (RN5H+) to yield N2 and the corresponding azidinium cation. The heats of formation of these cations, which are based on isodesmic (bond-type conserving) reactions, are calculated. The proton-transfer reaction from the cation to the anion is investigated.

Comments

This article is from Journal of Physical Chemistry A 111 (2007): 691, doi:10.1021/jp0663006.

Rights

Works produced by employees of the U.S. Government as part of their official duties are not copyrighted within the U.S. The content of this document is not copyrighted.